methyl 2-(2-bromoacetyl)pyridine-3-carboxylate;hydrobromide

C9H9Br2NO3 — CID 173079683

IUPACmethyl 2-(2-bromoacetyl)pyridine-3-carboxylate;hydrobromide
SMILESBr.COC(=O)c1cccnc1C(=O)CBr
InChIInChI=1S/C9H8BrNO3.BrH/c1-14-9(13)6-3-2-4-11-8(6)7(12)5-10;/h2-4H,5H2,1H3;1H
InChIKeyKWBAVEIXPYTKFF-UHFFFAOYSA-N
MW338.98 g/mol
LogP2.02
Rot. Bonds3

About methyl 2-(2-bromoacetyl)pyridine-3-carboxylate;hydrobromide

methyl 2-(2-bromoacetyl)pyridine-3-carboxylate;hydrobromide (PubChem CID 173079683) has the molecular formula C9H9Br2NO3 and a molecular weight of 338.98 g/mol. Its IUPAC name is methyl 2-(2-bromoacetyl)pyridine-3-carboxylate;hydrobromide.

Molecular Properties

Compound Namemethyl 2-(2-bromoacetyl)pyridine-3-carboxylate;hydrobromide
PubChem CID173079683
Molecular FormulaC9H9Br2NO3
Molecular Weight338.98 g/mol
Exact Mass336.89
IUPAC Namemethyl 2-(2-bromoacetyl)pyridine-3-carboxylate;hydrobromide
SMILESBr.COC(=O)c1cccnc1C(=O)CBr
InChIInChI=1S/C9H8BrNO3.BrH/c1-14-9(13)6-3-2-4-11-8(6)7(12)5-10;/h2-4H,5H2,1H3;1H
InChIKeyKWBAVEIXPYTKFF-UHFFFAOYSA-N
XLogP2.02
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.98
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(3-oxopropanoyl)pyridine-3-carboxylate
CID 57318623
methyl 2-methylpyridine-3-carboxylate
CID 7015327
methyl 2-(2-diazoacetyl)pyridine-3-carboxylate
CID 71413489
methanol;methyl 2-methylpyridine-3-carboxylate
CID 174704345
ethane;methyl 3-methylpyridine-2-carboxylate
CID 166536861
CID 87392386
CID 87392386
2-methoxycarbonylpyridine-3-carboxylic acid;pyridine-2,3-dicarboxylic acid
CID 141229427
ethane;methyl 3-aminopyridine-2-carboxylate
CID 168887245
methyl 2-[(1-amino-2-methyl-1-oxopropan-2-yl)carbamoyl]pyridine-3-carboxylate
CID 19855252
methyl 2-(3-aminobenzoyl)pyridine-3-carboxylate
CID 66966592
methyl 2-(2-methoxypyridine-3-carbonyl)benzoate
CID 24723742
methyl 2-(trimethylsilylamino)pyridine-3-carboxylate
CID 15121306

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-bromoacetyl)pyridine-3-carboxylate;hydrobromide?
The IUPAC name of methyl 2-(2-bromoacetyl)pyridine-3-carboxylate;hydrobromide (CID 173079683) is methyl 2-(2-bromoacetyl)pyridine-3-carboxylate;hydrobromide.
What is the SMILES notation for methyl 2-(2-bromoacetyl)pyridine-3-carboxylate;hydrobromide?
The canonical SMILES for methyl 2-(2-bromoacetyl)pyridine-3-carboxylate;hydrobromide is Br.COC(=O)c1cccnc1C(=O)CBr.
What is the InChIKey of methyl 2-(2-bromoacetyl)pyridine-3-carboxylate;hydrobromide?
The InChIKey is KWBAVEIXPYTKFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrNO3.BrH/c1-14-9(13)6-3-2-4-11-8(6)7(12)5-10;/h2-4H,5H2,1H3;1H.
What are the key properties of methyl 2-(2-bromoacetyl)pyridine-3-carboxylate;hydrobromide?
methyl 2-(2-bromoacetyl)pyridine-3-carboxylate;hydrobromide has a molecular weight of 338.98 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-bromoacetyl)pyridine-3-carboxylate;hydrobromide is sourced from PubChem (CID 173079683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).